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ASINEX-ZINC00107792

MMsINC code: MMs00076162

Type: Neutral
Formula: C16H13NO5
SMILES:   OC1(c2c(NC1=O)cccc2)CC(=O)c1cc(O)ccc1O
InChI:   InChI=1/C16H13NO5/c18-9-5-6-13(19)10(7-9)14(20)8-16(22)11-3-1-2-4-12(11)17-15(16)21/h1-7,18-19,22H,8H2,(H,17,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.282 g/mol  logS: -2.7641  SlogP: 1.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661183  Sterimol/B1: 3.13939  Sterimol/B2: 3.21178  Sterimol/B3: 3.75551
  Sterimol/B4: 6.30915  Sterimol/L: 14.8745 
 
 Surface and Volume Properties
  Accessible surface: 503.043  Positive charged surface: 294.383  Negative charged surface: 208.66  Volume: 263.75
  Hydrophobic surface: 299.495  Hydrophilic surface: 203.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.